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PrDy3Sc2

Alexandria ALEX

Alex-ID: agm014094489 · Space group: C2/c (#15)

Basic Information

Formula
PrDy3Sc2
Alex-ID
agm014094489
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.01
ų
Cell a
9.1773
Å
Cell b
9.1773
Å
Cell c
6.0371
Å
α angle
89.90
°
β angle
90.10
°
γ angle
135.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Sc2
Pr
2.00 · 16.7%
Dy
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
0.0528
eV/atom
Corrected total energy
-61.8832
eV
Raw total energy
-61.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
16.6438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

Pr PrDy5 Sc

Computed at

2025-04-14 07:10:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014094489).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014094489
data_agm014094489
_cell_length_a     9.17729
_cell_length_b     9.17729
_cell_length_c     6.03705
_cell_angle_alpha  89.90293
_cell_angle_beta   90.09707
_cell_angle_gamma  135.55896
_cell_volume       356.00825
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.87012 0.87012 0.75000 1.00000
  Pr2 Pr 0.12988 0.12988 0.25000 1.00000
  Dy1 Dy 0.62212 0.62212 0.25000 1.00000
  Dy2 Dy 0.37788 0.37788 0.75000 1.00000
  Dy3 Dy 0.04369 0.70335 0.41340 1.00000
  Dy4 Dy 0.70335 0.04369 0.08660 1.00000
  Dy5 Dy 0.29665 0.95631 0.91340 1.00000
  Dy6 Dy 0.95631 0.29665 0.58660 1.00000
  Sc1 Sc 0.79167 0.45383 0.91942 1.00000
  Sc2 Sc 0.54617 0.20833 0.41942 1.00000
  Sc3 Sc 0.45383 0.79167 0.58058 1.00000
  Sc4 Sc 0.20833 0.54617 0.08058 1.00000
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